((Z)-Hex-3-Enyl) 2-Hydroxybenzoate
Basic information
- CAS
65405-77-8- Standard SMILES
CC/C=C\CCOC(=O)c1ccccc1O- InChIKey
IEPWIPZLLIOZLU-ARJAWSKDSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Overview
Cis-3-Hexenyl salicylate is a benzoate ester.
Names & identifiers
- Preferred name
- ((Z)-Hex-3-Enyl) 2-Hydroxybenzoate
- IUPAC
- [(Z)-hex-3-enyl] 2-hydroxybenzoate
- English name
- cis-3-Hexenyl salicylate
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
[(Z)-hex-3-enyl] 2-hydroxybenzoate((Z)-Hex-3-Enyl) 2-HydroxybenzoateRefChem:1048889(Z)-Hex-3-en-1-yl 2-hydroxybenzoate(3Z)-Hexenyl salicylate(3Z)-hex-3-en-1-yl 2-hydroxybenzoateDTXSID8037750(Z)-3-Hexenyl salicylateIEPWIPZLLIOZLU-ARJAWSKDSA-(3Z)-Hex-3-en-1-yl salicylateBenzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-MFCD00036486
Show more names
Leaf salicylate3-Hexen-1-yl salicylatecis-3-hexenyl salkylate(Z)-3-Hexen-1-yl salicylate2-hydroxy-,3-hexenylester,(z)-benzoicaciSalicyl esterEinecs 265-745-8HEX-3ENYLSALICYLATE
AKOS027320532Salicylic acid, 3-hexenyl ester, (Z)-Q27160820Salicylic acid, 3-hexen-1-yl esterSalicylic Acid cis-3-Hexen-1-yl Ester3Z-Hexenyl Salicylate(z)-3 hexenyl salicylate(3Z)-3-Hexenyl salicylate
Database identifiers
- CAS
65405-77-8- PubChem CID
- 5371102
- DTXSID
DTXSID8037750- ChEMBL
CHEMBL1897308- ChEBI
CHEBI:88833- Nikkaji
- J76.332B
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 271 °C · 271 °C(lit.)
- Density
- 1.059 g/mL · 1.059 g/mL at 25 °C(lit.)
- vapor pressure
- 0.15 Pa · 0.15Pa at 25℃
- refractive index
- 20 · n20/D 1.521(lit.)
- FEMA
- 4750 · 4750 | CIS-3-HEXENYL SALICYLATE
- FLAVIS Number
- 9.57 · 09.570 | (Z)-Hex-3-enyl salicylate
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- Chloroform (Sparingly), Methanol (Sparingly)
- form
- Oil
- pka
- 8.12 · 8.12±0.30(Predicted)
- Specific Gravity
- 1.059 · 1.059
- color
- Colourless
- Odor
- 100 % · at 100.00 %. floral green metallic herbal balsam
- Odor Type
- floral
- biological source
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- VO3500000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Usesflavors and fragrances
Preparation methods
Preparationfrom cis-3-Hexenol and Salicylic acid by azeotropic type estcrification.
Additional notes
DefinitionChEBI: Cis-3-Hexenyl salicylate is a benzoate ester.
Related reactions
1 records
Compound notes
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